CID 6478328

Chembl137986

Structural Information

Molecular Formula
C18H14ClFN2O3S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)[C@H](C)NC(=O)/C=C/C3=C(C=CC=C3Cl)F
InChI
InChI=1S/C18H14ClFN2O3S/c1-9-8-26-17-15(9)18(24)25-16(22-17)10(2)21-14(23)7-6-11-12(19)4-3-5-13(11)20/h3-8,10H,1-2H3,(H,21,23)/b7-6+/t10-/m0/s1
InChIKey
NFVCTWNLBQCTJW-FGEFZZPRSA-N
Compound name
(E)-3-(2-chloro-6-fluorophenyl)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.03976 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.04704 188.5
[M+Na]+ 415.02898 200.4
[M-H]- 391.03248 195.7
[M+NH4]+ 410.07358 202.0
[M+K]+ 431.00292 194.2
[M+H-H2O]+ 375.03702 181.2
[M+HCOO]- 437.03796 200.8
[M+CH3COO]- 451.05361 219.1
[M+Na-2H]- 413.01443 187.8
[M]+ 392.03921 196.8
[M]- 392.04031 196.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.